Ophiopogonanone E - ≥98% , CAS No.588706-66-5

CAS: 588706-66-5 Cat. No.: O664498 PubChem CID: 5316797

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C2=C(C(=C1O)OC)OCC(C2=O)CC3=C(C=C(C=C3)OC)O)O
• IUPAC Name: 5,7-dihydroxy-3-[(2-hydroxy-4-methoxyphenyl)methyl]-8-methoxy-6-methyl-2,3-dihydrochromen-4-one
• InChIKey: FMFZMWWKEGLLRS-UHFFFAOYSA-N
• INCHI: 1S/C19H20O7/c1-9-15(21)14-17(23)11(8-26-18(14)19(25-3)16(9)22)6-10-4-5-12(24-2)7-13(10)20/h4-5,7,11,20-22H,6,8H2,1-3H3
• Isómeros SMILES: CC1=C(C2=C(C(=C1O)OC)OCC(C2=O)CC3=C(C=C(C=C3)OC)O)O
• PubChem CID: 5316797

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Homoisoflavonoids
      • Subclass Homoisoflavans

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Homoisoflavonoids
• Subclass: Homoisoflavans
• Intermediate Tree Nodes: Not available
• Direct Parent: Homoisoflavanones
• Alternative Parents: Chromones Methoxyphenols Phenoxy compounds Methoxybenzenes Aryl alkyl ketones Anisoles Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Oxacyclic compounds Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Homoisoflavanone - Chromone - Chromane - Benzopyran - Methoxyphenol - 1-benzopyran - Anisole - Phenoxy compound - Phenol ether - Aryl ketone - Aryl alkyl ketone - Methoxybenzene - Alkyl aryl ether - Phenol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Monocyclic benzene moiety - Vinylogous acid - Ketone - Oxacycle - Organoheterocyclic compound - Ether - Organooxygen compound - Aldehyde - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as homoisoflavanones. These are homoisoflavonoids with a structure based on the chromanone system. Chromanone is a bicyclic compound consisting of a 3,4-dihydro-1-benzopyran, which bears a ketone group at the 4-position.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 360.400 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 360.121 Da
• Monoisotopic Mass: 360.121 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 498.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1